(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one

C48H52N4O5 — CID 162824376

IUPAC(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one
SMILESC[C@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@H]2[C@H](C#C[C@H](O)c4ccc5c6c4[C@@H](CC[C@H]6CN[C@@H]5N)c4c[nH]c5cn2cc45)C2(C#CO3)CCCC2)CC1
InChIInChI=1S/C48H52N4O5/c1-28-4-8-30(9-5-28)41(55)23-32(53)11-6-29-7-17-42-43(22-29)57-47-38(48(20-21-56-42)18-2-3-19-48)15-16-40(54)34-13-14-35-44-31(24-51-46(35)49)10-12-33(45(34)44)36-25-50-39-27-52(47)26-37(36)39/h4,7-8,13-14,17,22,25-28,30-31,33,38,40-41,46-47,50-51,54-55H,2-3,5-6,9-12,18-19,23-24,49H2,1H3/t28-,30-,31-,33-,38-,40-,41-,46-,47-/m0/s1
InChIKeyVYTASZQDTNPYNZ-WHGPKACISA-N
MW764.97 g/mol
LogP7.55
Rot. Bonds6

About (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one

(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one (PubChem CID 162824376) has the molecular formula C48H52N4O5 and a molecular weight of 764.97 g/mol. Its IUPAC name is (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one.

Molecular Properties

Compound Name(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one
PubChem CID162824376
Molecular FormulaC48H52N4O5
Molecular Weight764.97 g/mol
Exact Mass764.39
IUPAC Name(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one
SMILESC[C@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@H]2[C@H](C#C[C@H](O)c4ccc5c6c4[C@@H](CC[C@H]6CN[C@@H]5N)c4c[nH]c5cn2cc45)C2(C#CO3)CCCC2)CC1
InChIInChI=1S/C48H52N4O5/c1-28-4-8-30(9-5-28)41(55)23-32(53)11-6-29-7-17-42-43(22-29)57-47-38(48(20-21-56-42)18-2-3-19-48)15-16-40(54)34-13-14-35-44-31(24-51-46(35)49)10-12-33(45(34)44)36-25-50-39-27-52(47)26-37(36)39/h4,7-8,13-14,17,22,25-28,30-31,33,38,40-41,46-47,50-51,54-55H,2-3,5-6,9-12,18-19,23-24,49H2,1H3/t28-,30-,31-,33-,38-,40-,41-,46-,47-/m0/s1
InChIKeyVYTASZQDTNPYNZ-WHGPKACISA-N
XLogP7.55
TPSA134.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 57.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
The IUPAC name of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one (CID 162824376) is (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one.
What is the SMILES notation for (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
The canonical SMILES for (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one is C[C@H]1C=C[C@H]([C@@H](O)CC(=O)CCc2ccc3c(c2)O[C@H]2[C@H](C#C[C@H](O)c4ccc5c6c4[C@@H](CC[C@H]6CN[C@@H]5N)c4c[nH]c5cn2cc45)C2(C#CO3)CCCC2)CC1.
What is the InChIKey of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
The InChIKey is VYTASZQDTNPYNZ-WHGPKACISA-N. The full InChI is InChI=1S/C48H52N4O5/c1-28-4-8-30(9-5-28)41(55)23-32(53)11-6-29-7-17-42-43(22-29)57-47-38(48(20-21-56-42)18-2-3-19-48)15-16-40(54)34-13-14-35-44-31(24-51-46(35)49)10-12-33(45(34)44)36-25-50-39-27-52(47)26-37(36)39/h4,7-8,13-14,17,22,25-28,30-31,33,38,40-41,46-47,50-51,54-55H,2-3,5-6,9-12,18-19,23-24,49H2,1H3/t28-,30-,31-,33-,38-,40-,41-,46-,47-/m0/s1.
What are the key properties of (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one?
(1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one has a molecular weight of 764.97 g/mol, XLogP of 7.55, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-[(1R,9S,21R,24S,29S,32R)-29-amino-24-hydroxyspiro[10,17-dioxa-4,8,30-triazaoctacyclo[26.6.2.15,8.02,6.09,21.011,16.025,35.032,36]heptatriaconta-2,5(37),6,11(16),12,14,25(35),26,28(36)-nonaen-18,22-diyne-20,1'-cyclopentane]-13-yl]-1-hydroxy-1-[(1R,4R)-4-methylcyclohex-2-en-1-yl]pentan-3-one is sourced from PubChem (CID 162824376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).